5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H24N2O4 — CID 169451231

IUPAC5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc(C#N)c1
InChIInChI=1S/C25H24N2O4/c1-4-30-24(28)21-16(2)27-17(3)22(23(21)20-12-8-11-19(13-20)14-26)25(29)31-15-18-9-6-5-7-10-18/h5-13,23,27H,4,15H2,1-3H3
InChIKeyUQKCQVRTRQNVGG-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.10
Rot. Bonds6

About 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 169451231) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID169451231
Molecular FormulaC25H24N2O4
Molecular Weight416.48 g/mol
Exact Mass416.17
IUPAC Name5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc(C#N)c1
InChIInChI=1S/C25H24N2O4/c1-4-30-24(28)21-16(2)27-17(3)22(23(21)20-12-8-11-19(13-20)14-26)25(29)31-15-18-9-6-5-7-10-18/h5-13,23,27H,4,15H2,1-3H3
InChIKeyUQKCQVRTRQNVGG-UHFFFAOYSA-N
XLogP4.10
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-benzyl 3-O-(2-cyanoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70514988
4-(3-cyanophenyl)-5-(1-methoxyethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70040635
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
diethyl 4-(3-iodophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1203062
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88525048
diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813398
5-O-benzyl 3-O-(2-nitrooxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13318041
benzyl (5S)-5-(3-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7818061
benzyl (7R)-7-[2-(3-cyanophenyl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 143740333
formaldehyde;2-methoxyethyl 4-(3-cyanophenyl)-5-cycloheptyloxy-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 158516244
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 169451231) is 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccccc2)C1c1cccc(C#N)c1.
What is the InChIKey of 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UQKCQVRTRQNVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-4-30-24(28)21-16(2)27-17(3)22(23(21)20-12-8-11-19(13-20)14-26)25(29)31-15-18-9-6-5-7-10-18/h5-13,23,27H,4,15H2,1-3H3.
What are the key properties of 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 416.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 3-O-ethyl 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 169451231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).